Crystallography Open Database

Information card for entry 4509880

Preview

Coordinates	4509880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H40 Cl6
Calculated formula	C144 H40 Cl6
Title of publication	Bowl-Shaped Polyarenes as Concave‒Convex Shape Complementary Hosts for C60- and C70-Fullerenes
Authors of publication	Filatov, Alexander S.; Ferguson, Michael V.; Spisak, Sarah N.; Li, Bo; Campana, Charles F.; Petrukhina, Marina A.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	756
a	15.8747 ± 0.0006 Å
b	16.0091 ± 0.0006 Å
c	18.2908 ± 0.0007 Å
α	66.713 ± 0.002°
β	71.6 ± 0.002°
γ	80.733 ± 0.002°
Cell volume	4047.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509880.cif
104102	2014-03-10	cif/ Adding structures of 4509880 via cif-deposit CGI script.	4509880.cif